yuanqidu / M2HubLinks
☆46Updated 10 months ago
Alternatives and similar repositories for M2Hub
Users that are interested in M2Hub are comparing it to the libraries listed below
Sorting:
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆102Updated last week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- Text-based modeling of materials.☆34Updated 11 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated last year
- ☆60Updated 10 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆54Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 8 months ago
- ☆34Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆54Updated last month
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆65Updated 8 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated last year
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 5 years ago
- ☆20Updated 3 months ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆20Updated last year
- ☆29Updated 3 years ago
- G-SchNet extension for SchNetPack☆62Updated 11 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆21Updated 6 months ago
- ☆21Updated 5 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆107Updated last year
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆32Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆56Updated 2 years ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆29Updated 2 months ago
- ☆10Updated 4 months ago
- A repository for implementing graph network models based on atomic structures.☆95Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Materials Transformers☆25Updated 2 years ago
- Structure-based out-of-distribution (OOD) material property prediction: a benchmark study☆14Updated 5 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago